3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoic acid

• ChemBase ID: 74148
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: OC(=O)/C=C/c1cc(c(cc1)N1CCC(c2ccccc2OC)CC1)[N+](=O)[O-]
• Canonical SMILES: COc1ccccc1C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])/C=C/C(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-28-20-5-3-2-4-17(20)16-10-12-22(13-11-16)18-8-6-15(7-9-21(24)25)14-19(18)23(26)27/h2-9,14,16H,10-13H2,1H3,(H,24,25)
• InChIKey: NWSGBHSRUMLOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoic acid
• Synonyms: 4'-[4-(2-Methoxyphenyl)-1-piperidinyl]-3'-nitrocinnamic acid

Database IDs

• MDL Number: MFCD01314139
• PubChem SID: 162039067
• PubChem CID: 5702843

CALCULATED PROPERTIES

• Acid pKa: 3.6046352
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.392703
• LogD (pH = 7.4): 0.9512168
• Log P: 4.297632
• Molar Refractivity: 108.062 cm^3
• Polarizability: 39.726654 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C

Safety Information

• Storage Warning: Irritant